All Classes Namespaces Functions Variables Typedefs Enumerations Enumerator Friends Pages
AmoebaMultipoleForceImpl.h
#ifndef OPENMM_AMOEBA_MULTIPOLE_FORCE_IMPL_H_
#define OPENMM_AMOEBA_MULTIPOLE_FORCE_IMPL_H_
/* -------------------------------------------------------------------------- *
* OpenMMAmoeba *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008 Stanford University and the Authors. *
* Authors: *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "openmm/internal/ForceImpl.h"
#include "openmm/AmoebaMultipoleForce.h"
#include "openmm/Kernel.h"
#include "openmm/Vec3.h"
#include <utility>
#include <string>
namespace OpenMM {
class OPENMM_EXPORT_AMOEBA AmoebaMultipoleForceImpl : public ForceImpl {
public:
AmoebaMultipoleForceImpl(const AmoebaMultipoleForce& owner);
~AmoebaMultipoleForceImpl();
void initialize(ContextImpl& context);
const AmoebaMultipoleForce& getOwner() const {
return owner;
}
void updateContextState(ContextImpl& context) {
// This force field doesn't update the state directly.
}
double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups);
std::map<std::string, double> getDefaultParameters() {
return std::map<std::string, double>(); // This force field doesn't define any parameters.
}
std::vector<std::string> getKernelNames();
static void getCovalentRange( const AmoebaMultipoleForce& force, int index,
const std::vector< AmoebaMultipoleForce::CovalentType>& lists,
int* minCovalentIndex, int* maxCovalentIndex );
static void getCovalentDegree( const AmoebaMultipoleForce& force, std::vector<int>& covalentDegree );
void getInducedDipoles(ContextImpl& context, std::vector<Vec3>& dipoles);
void getElectrostaticPotential( ContextImpl& context, const std::vector< Vec3 >& inputGrid,
std::vector< double >& outputElectrostaticPotential );
void getSystemMultipoleMoments( ContextImpl& context, std::vector< double >& outputMultipoleMoments );
void updateParametersInContext(ContextImpl& context);
private:
const AmoebaMultipoleForce& owner;
Kernel kernel;
static int CovalentDegrees[AmoebaMultipoleForce::CovalentEnd];
static bool initializedCovalentDegrees;
static const int* getCovalentDegrees( void );
};
} // namespace OpenMM
#endif /*OPENMM_AMOEBA_MULTIPOLE_FORCE_IMPL_H_*/
OpenMM::ContextImpl
This is the internal implementation of a Context.
Definition: ContextImpl.h:53
OpenMM::AmoebaMultipoleForceImpl::getOwner
const AmoebaMultipoleForce & getOwner() const
Get the Force object from which this ForceImpl was created.
Definition: AmoebaMultipoleForceImpl.h:53
OpenMM::AmoebaMultipoleForceImpl
This is the internal implementation of AmoebaMultipoleForce.
Definition: AmoebaMultipoleForceImpl.h:48
OpenMM::AmoebaMultipoleForceImpl::updateContextState
void updateContextState(ContextImpl &context)
This method is called at the beginning of each time step.
Definition: AmoebaMultipoleForceImpl.h:56
OpenMM::Kernel
A Kernel encapsulates a particular implementation of a calculation that can be performed on the data ...
Definition: Kernel.h:58
OpenMM::AmoebaMultipoleForceImpl::getDefaultParameters
std::map< std::string, double > getDefaultParameters()
Get a map containing the default values for all adjustable parameters defined by this ForceImpl...
Definition: AmoebaMultipoleForceImpl.h:60
OpenMM::ForceImpl
A ForceImpl provides the internal implementation of a Force.
Definition: ForceImpl.h:57
OpenMM::AmoebaMultipoleForce
This class implements the Amoeba multipole interaction.
Definition: AmoebaMultipoleForce.h:53
OpenMM::AmoebaMultipoleForce::CovalentEnd
Definition: AmoebaMultipoleForce.h:89